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ID: ALA4850409
Max Phase: Preclinical
Molecular Formula: C25H25ClN2O9S
Molecular Weight: 565.00
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)cc(C(=O)NS(=O)(=O)c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)ccc2Cl)c1
Standard InChI: InChI=1S/C25H25ClN2O9S/c1-33-17-8-15(9-18(13-17)34-2)25(30)28-38(31,32)22-10-14(6-7-19(22)26)24(29)27-16-11-20(35-3)23(37-5)21(12-16)36-4/h6-13H,1-5H3,(H,27,29)(H,28,30)
Standard InChI Key: YTTVIQQTJPJDDK-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
HCT-116 91556 Activities
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SW480 6023 Activities
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L3.6pl 223 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 565.00 | Molecular Weight (Monoisotopic): 564.0969 | AlogP: 3.75 | #Rotatable Bonds: 10 |
| Polar Surface Area: 138.49 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.21 | CX Basic pKa: | CX LogP: 3.33 | CX LogD: 2.39 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.38 | Np Likeness Score: -1.12 |
References
| 1. Wang X, Wu K, Fang L, Yang X, Zheng N, Du Z, Lu Y, Xie Z, Liu Z, Zuo Z, Ye F.. (2021) Discovery of N-substituted sulfamoylbenzamide derivatives as novel inhibitors of STAT3 signaling pathway based on Niclosamide., 218 [PMID:33774344] [10.1016/j.ejmech.2021.113362] |
Source
Source(1):